3515
  -OEChem-10061700193D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.1321   -0.1559   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.7257    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.3593    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.3931   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7080   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    1.8569    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.7149   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.7515    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.1871   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.6048    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.5719   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.5170   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -2.3091    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.2973    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.7849   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.1155    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.6912   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -2.4675    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.3330   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.6357    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.1029    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.6581    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.0435   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    1.6000   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    0.6277   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -3.4008    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    2.2372   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    3.8001    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.4543    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    3.7971   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -3.4085    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -2.3967   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -3.4303   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWKQNCXZGNBPFD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

> <INCHI_KEY>
FWKQNCXZGNBPFD-UHFFFAOYSA-N

> <FORMULA>
C15H18

> <MOLECULAR_WEIGHT>
198.3034

> <EXACT_MASS>
198.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.033583274767317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-7-(propan-2-yl)azulene

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.234574501999999

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.78140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$